# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56b9ff64-4a4e-4a84-a723-98801e9e2e6d/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Sn2IF3 / C222_1 (20) / materials id 27167](https://mdr.nims.go.jp/datasets/21759855-80a3-480d-bc7c-6f112e5f1c26)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.133587100000000,    -6.792837335000000,     0.000000000000000 ] # a  - [     2.133587100000000,     6.792837335000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.041009219999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.292706130000000,  0.707293870000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.707293870000000,  0.292706130000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.792145130000000,  0.207812830000000,  0.457461360000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.207812830000000,  0.792145130000000,  0.542538640000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.792187170000000,  0.207854870000000,  0.042538640000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.207854870000000,  0.792187170000000,  0.957461360000000 ]    mass: 18.998403  - symbol: Sn # 7    coordinates: [  0.363980280000000,  0.635869680000000,  0.461486650000000 ]    mass: 118.710000  - symbol: Sn # 8    coordinates: [  0.364130320000000,  0.636019720000000,  0.038513350000000 ]    mass: 118.710000  - symbol: Sn # 9    coordinates: [  0.635869680000000,  0.363980280000000,  0.538513350000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.636019720000000,  0.364130320000000,  0.961486650000000 ]    mass: 118.710000  - symbol: I  # 11    coordinates: [  0.989023420000000,  0.010976580000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.010976580000000,  0.989023420000000,  0.250000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.234347123677304,    -0.073606944394761,     0.000000000000000 ] # a*  - [     0.234347123677304,     0.073606944394761,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110607120916087 ] # c*unit_cell:  lattice:  - [     4.267174200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.585674670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.041009219999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.707293870000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.792706130000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.499978980000000,  0.707833850000000,  0.457461360000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.999978980000000,  0.792166150000000,  0.542538640000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500021020000000,  0.707833850000000,  0.042538640000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000021020000000,  0.792166150000000,  0.957461360000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.207293870000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.292706130000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.999978980000000,  0.207833850000000,  0.457461360000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.499978980000000,  0.292166150000000,  0.542538640000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.000021020000000,  0.207833850000000,  0.042538640000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.500021020000000,  0.292166150000000,  0.957461360000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Sn # 13    coordinates: [  0.999924980000000,  0.635944700000000,  0.461486650000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.000075020000000,  0.635944700000000,  0.038513350000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 15    coordinates: [  0.499924980000000,  0.864055300000000,  0.538513350000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.500075020000000,  0.864055300000000,  0.961486650000000 ]    mass: 118.710000    reduced_to: 16  - symbol: Sn # 17    coordinates: [  0.499924980000000,  0.135944700000000,  0.461486650000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 18    coordinates: [  0.500075020000000,  0.135944700000000,  0.038513350000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 19    coordinates: [  0.999924980000000,  0.364055300000000,  0.538513350000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 20    coordinates: [  0.000075020000000,  0.364055300000000,  0.961486650000000 ]    mass: 118.710000    reduced_to: 16  - symbol: I  # 21    coordinates: [  0.500000000000000,  0.510976580000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.989023420000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.000000000000000,  0.010976580000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.500000000000000,  0.489023420000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 22supercell:  lattice:  - [    12.801522600000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.585674670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.082018439999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.707293870000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.333333333333333,  0.707293870000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.666666666666667,  0.707293870000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.707293870000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.333333333333333,  0.707293870000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.666666666666667,  0.707293870000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.166666666666667,  0.792706130000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.792706130000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.833333333333333,  0.792706130000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.166666666666667,  0.792706130000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.792706130000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 12    coordinates: [  0.833333333333333,  0.792706130000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 13    coordinates: [  0.166659660000000,  0.707833850000000,  0.228730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.499992993333333,  0.707833850000000,  0.228730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.833326326666667,  0.707833850000000,  0.228730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.166659660000000,  0.707833850000000,  0.728730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.499992993333333,  0.707833850000000,  0.728730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 18    coordinates: [  0.833326326666667,  0.707833850000000,  0.728730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 19    coordinates: [  0.333326326666667,  0.792166150000000,  0.271269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.666659660000000,  0.792166150000000,  0.271269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.999992993333333,  0.792166150000000,  0.271269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.333326326666667,  0.792166150000000,  0.771269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.666659660000000,  0.792166150000000,  0.771269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.999992993333333,  0.792166150000000,  0.771269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.166673673333333,  0.707833850000000,  0.021269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500007006666667,  0.707833850000000,  0.021269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.833340340000000,  0.707833850000000,  0.021269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.166673673333333,  0.707833850000000,  0.521269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.500007006666667,  0.707833850000000,  0.521269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.833340340000000,  0.707833850000000,  0.521269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.000007006666667,  0.792166150000000,  0.478730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.333340340000000,  0.792166150000000,  0.478730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.666673673333333,  0.792166150000000,  0.478730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 34    coordinates: [  0.000007006666667,  0.792166150000000,  0.978730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 35    coordinates: [  0.333340340000000,  0.792166150000000,  0.978730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 36    coordinates: [  0.666673673333333,  0.792166150000000,  0.978730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 37    coordinates: [  0.166666666666667,  0.207293870000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.207293870000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 39    coordinates: [  0.833333333333333,  0.207293870000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 40    coordinates: [  0.166666666666667,  0.207293870000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 41    coordinates: [  0.500000000000000,  0.207293870000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 42    coordinates: [  0.833333333333333,  0.207293870000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.292706130000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 44    coordinates: [  0.333333333333333,  0.292706130000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 45    coordinates: [  0.666666666666667,  0.292706130000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.292706130000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 47    coordinates: [  0.333333333333333,  0.292706130000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 48    coordinates: [  0.666666666666667,  0.292706130000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 49    coordinates: [  0.333326326666667,  0.207833850000000,  0.228730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 50    coordinates: [  0.666659660000000,  0.207833850000000,  0.228730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 51    coordinates: [  0.999992993333333,  0.207833850000000,  0.228730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 52    coordinates: [  0.333326326666667,  0.207833850000000,  0.728730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 53    coordinates: [  0.666659660000000,  0.207833850000000,  0.728730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 54    coordinates: [  0.999992993333333,  0.207833850000000,  0.728730680000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 55    coordinates: [  0.166659660000000,  0.292166150000000,  0.271269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 56    coordinates: [  0.499992993333333,  0.292166150000000,  0.271269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 57    coordinates: [  0.833326326666667,  0.292166150000000,  0.271269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 58    coordinates: [  0.166659660000000,  0.292166150000000,  0.771269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 59    coordinates: [  0.499992993333333,  0.292166150000000,  0.771269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 60    coordinates: [  0.833326326666667,  0.292166150000000,  0.771269320000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 61    coordinates: [  0.000007006666667,  0.207833850000000,  0.021269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 62    coordinates: [  0.333340340000000,  0.207833850000000,  0.021269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 63    coordinates: [  0.666673673333333,  0.207833850000000,  0.021269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 64    coordinates: [  0.000007006666667,  0.207833850000000,  0.521269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 65    coordinates: [  0.333340340000000,  0.207833850000000,  0.521269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 66    coordinates: [  0.666673673333333,  0.207833850000000,  0.521269320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 67    coordinates: [  0.166673673333333,  0.292166150000000,  0.478730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 68    coordinates: [  0.500007006666667,  0.292166150000000,  0.478730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 69    coordinates: [  0.833340340000000,  0.292166150000000,  0.478730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 70    coordinates: [  0.166673673333333,  0.292166150000000,  0.978730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 71    coordinates: [  0.500007006666667,  0.292166150000000,  0.978730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 72    coordinates: [  0.833340340000000,  0.292166150000000,  0.978730680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: Sn # 73    coordinates: [  0.333308326666667,  0.635944700000000,  0.230743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.666641660000000,  0.635944700000000,  0.230743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 75    coordinates: [  0.999974993333333,  0.635944700000000,  0.230743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 76    coordinates: [  0.333308326666667,  0.635944700000000,  0.730743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 77    coordinates: [  0.666641660000000,  0.635944700000000,  0.730743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 78    coordinates: [  0.999974993333333,  0.635944700000000,  0.730743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 79    coordinates: [  0.000025006666667,  0.635944700000000,  0.019256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 80    coordinates: [  0.333358340000000,  0.635944700000000,  0.019256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 81    coordinates: [  0.666691673333333,  0.635944700000000,  0.019256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 82    coordinates: [  0.000025006666667,  0.635944700000000,  0.519256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 83    coordinates: [  0.333358340000000,  0.635944700000000,  0.519256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 84    coordinates: [  0.666691673333333,  0.635944700000000,  0.519256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 85    coordinates: [  0.166641660000000,  0.864055300000000,  0.269256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 86    coordinates: [  0.499974993333333,  0.864055300000000,  0.269256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 87    coordinates: [  0.833308326666667,  0.864055300000000,  0.269256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 88    coordinates: [  0.166641660000000,  0.864055300000000,  0.769256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 89    coordinates: [  0.499974993333333,  0.864055300000000,  0.769256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 90    coordinates: [  0.833308326666667,  0.864055300000000,  0.769256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 91    coordinates: [  0.166691673333333,  0.864055300000000,  0.480743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 92    coordinates: [  0.500025006666667,  0.864055300000000,  0.480743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 93    coordinates: [  0.833358340000000,  0.864055300000000,  0.480743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 94    coordinates: [  0.166691673333333,  0.864055300000000,  0.980743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 95    coordinates: [  0.500025006666667,  0.864055300000000,  0.980743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 96    coordinates: [  0.833358340000000,  0.864055300000000,  0.980743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 97    coordinates: [  0.166641660000000,  0.135944700000000,  0.230743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 98    coordinates: [  0.499974993333333,  0.135944700000000,  0.230743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 99    coordinates: [  0.833308326666667,  0.135944700000000,  0.230743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 100    coordinates: [  0.166641660000000,  0.135944700000000,  0.730743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 101    coordinates: [  0.499974993333333,  0.135944700000000,  0.730743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 102    coordinates: [  0.833308326666667,  0.135944700000000,  0.730743325000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 103    coordinates: [  0.166691673333333,  0.135944700000000,  0.019256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 104    coordinates: [  0.500025006666667,  0.135944700000000,  0.019256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 105    coordinates: [  0.833358340000000,  0.135944700000000,  0.019256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 106    coordinates: [  0.166691673333333,  0.135944700000000,  0.519256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 107    coordinates: [  0.500025006666667,  0.135944700000000,  0.519256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 108    coordinates: [  0.833358340000000,  0.135944700000000,  0.519256675000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 109    coordinates: [  0.333308326666667,  0.364055300000000,  0.269256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 110    coordinates: [  0.666641660000000,  0.364055300000000,  0.269256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 111    coordinates: [  0.999974993333333,  0.364055300000000,  0.269256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 112    coordinates: [  0.333308326666667,  0.364055300000000,  0.769256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 113    coordinates: [  0.666641660000000,  0.364055300000000,  0.769256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 114    coordinates: [  0.999974993333333,  0.364055300000000,  0.769256675000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 115    coordinates: [  0.000025006666667,  0.364055300000000,  0.480743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 116    coordinates: [  0.333358340000000,  0.364055300000000,  0.480743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 117    coordinates: [  0.666691673333333,  0.364055300000000,  0.480743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 118    coordinates: [  0.000025006666667,  0.364055300000000,  0.980743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 119    coordinates: [  0.333358340000000,  0.364055300000000,  0.980743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 120    coordinates: [  0.666691673333333,  0.364055300000000,  0.980743325000000 ]    mass: 118.710000    reduced_to: 91  - symbol: I  # 121    coordinates: [  0.166666666666667,  0.510976580000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 122    coordinates: [  0.500000000000000,  0.510976580000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 123    coordinates: [  0.833333333333333,  0.510976580000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 124    coordinates: [  0.166666666666667,  0.510976580000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 125    coordinates: [  0.500000000000000,  0.510976580000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 126    coordinates: [  0.833333333333333,  0.510976580000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 127    coordinates: [  0.000000000000000,  0.989023420000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 128    coordinates: [  0.333333333333333,  0.989023420000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 129    coordinates: [  0.666666666666667,  0.989023420000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 130    coordinates: [  0.000000000000000,  0.989023420000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 131    coordinates: [  0.333333333333333,  0.989023420000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 132    coordinates: [  0.666666666666667,  0.989023420000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 133    coordinates: [  0.000000000000000,  0.010976580000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 134    coordinates: [  0.333333333333333,  0.010976580000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 135    coordinates: [  0.666666666666667,  0.010976580000000,  0.375000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 136    coordinates: [  0.000000000000000,  0.010976580000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 137    coordinates: [  0.333333333333333,  0.010976580000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 138    coordinates: [  0.666666666666667,  0.010976580000000,  0.875000000000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 139    coordinates: [  0.166666666666667,  0.489023420000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 140    coordinates: [  0.500000000000000,  0.489023420000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 141    coordinates: [  0.833333333333333,  0.489023420000000,  0.125000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 142    coordinates: [  0.166666666666667,  0.489023420000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 143    coordinates: [  0.500000000000000,  0.489023420000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 144    coordinates: [  0.833333333333333,  0.489023420000000,  0.625000000000000 ]    mass: 126.904470    reduced_to: 127born_effective_charge:- # 1 (F)  - [ -0.597471890000000,  0.000000000000000,  0.000835980000000 ]  - [  0.000000000000000, -1.307090220000000,  0.000000000000000 ]  - [  0.000327900000000,  0.000000000000000, -3.035819150000000 ]- # 2 (F)  - [ -0.597471890000000,  0.000000000000000, -0.000835980000000 ]  - [  0.000000000000000, -1.307090220000000, -0.000000000000000 ]  - [ -0.000327900000000, -0.000000000000000, -3.035819150000000 ]- # 3 (F)  - [ -2.491165310000000,  0.000704960000000,  0.000073550000000 ]  - [  0.000460330000000, -2.712494890000000, -0.401758130000000 ]  - [  0.000101850000000, -0.758135100000000, -0.562412100000000 ]- # 4 (F)  - [ -2.491165310000000, -0.000704960000000, -0.000073550000000 ]  - [ -0.000460330000000, -2.712494890000000, -0.401758130000000 ]  - [ -0.000101850000000, -0.758135100000000, -0.562412100000000 ]- # 5 (F)  - [ -2.491165310000000, -0.000704960000000,  0.000073550000000 ]  - [ -0.000460330000000, -2.712494890000000,  0.401758130000000 ]  - [  0.000101850000000,  0.758135100000000, -0.562412100000000 ]- # 6 (F)  - [ -2.491165310000000,  0.000704960000000, -0.000073550000000 ]  - [  0.000460330000000, -2.712494890000000,  0.401758130000000 ]  - [ -0.000101850000000,  0.758135100000000, -0.562412100000000 ]- # 7 (Sn)  - [  3.968232960000000,  0.000482780000000, -0.000256160000000 ]  - [ -0.000028690000000,  3.853685680000000,  0.017347600000000 ]  - [ -0.000124530000000,  0.244242160000000,  3.169819770000000 ]- # 8 (Sn)  - [  3.968232960000000, -0.000482780000000, -0.000256160000000 ]  - [  0.000028690000000,  3.853685680000000, -0.017347600000000 ]  - [ -0.000124530000000, -0.244242160000000,  3.169819770000000 ]- # 9 (Sn)  - [  3.968232960000000, -0.000482780000000,  0.000256160000000 ]  - [  0.000028690000000,  3.853685680000000,  0.017347600000000 ]  - [  0.000124530000000,  0.244242160000000,  3.169819770000000 ]- # 10 (Sn)  - [  3.968232960000000,  0.000482780000000,  0.000256160000000 ]  - [ -0.000028690000000,  3.853685680000000, -0.017347600000000 ]  - [  0.000124530000000, -0.244242160000000,  3.169819770000000 ]- # 11 (I)  - [ -2.356663420000000, -0.000000000000000,  0.000461450000000 ]  - [ -0.000000000000000, -0.975291350000000,  0.000000000000000 ]  - [  0.000581440000000,  0.000000000000000, -2.178996210000000 ]- # 12 (I)  - [ -2.356663420000000, -0.000000000000000, -0.000461450000000 ]  - [ -0.000000000000000, -0.975291350000000, -0.000000000000000 ]  - [ -0.000581440000000, -0.000000000000000, -2.178996210000000 ]dielectric_constant:  - [  6.043321650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.674500380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.779955610000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0189952900000000,  0.0003034000000000,  0.0000078300000000 ]  - [   0.0003646900000000,  0.0002971500000000,  0.0000000100000000 ]  - [   0.0003606000000000,  0.0006082500000000,  0.0000004000000000 ]  - [  -0.0000040800000000,  0.0004539100000000, -0.0000002100000000 ]  - [   0.0000005300000000,  0.0004431300000000, -0.0000001000000000 ]  - [   0.0000007600000000,  0.0004650300000000, -0.0000002700000000 ]  - [  -0.0000377800000000, -0.0004112100000000,  0.0003020200000000 ]  - [   0.0000412400000000, -0.0004546200000000,  0.0000010800000000 ]  - [  -0.0000368500000000, -0.0004981800000000, -0.0002978700000000 ]  - [  -0.0000375700000000, -0.0004117600000000, -0.0003023800000000 ]  - [   0.0000412600000000, -0.0004537800000000, -0.0000009500000000 ]  - [  -0.0000369500000000, -0.0004963900000000,  0.0002975600000000 ]  - [   0.0025962800000000, -0.0000875200000000,  0.0043443400000000 ]  - [   0.0005154600000000,  0.0004548900000000,  0.0001384200000000 ]  - [   0.0025231900000000,  0.0010012500000000, -0.0039783200000000 ]  - [  -0.0000156500000000,  0.0004320700000000,  0.0001250500000000 ]  - [  -0.0000236300000000,  0.0004542600000000,  0.0001379000000000 ]  - [  -0.0000156500000000,  0.0004749800000000,  0.0001497000000000 ]  - [   0.0003360800000000, -0.0002161600000000, -0.0000893600000000 ]  - [   0.0003324300000000, -0.0006916800000000, -0.0001856600000000 ]  - [  -0.0007691200000000, -0.0004596700000000, -0.0001388100000000 ]  - [   0.0000042300000000, -0.0004629300000000, -0.0001599100000000 ]  - [   0.0000038700000000, -0.0004478600000000, -0.0001172900000000 ]  - [  -0.0000607000000000, -0.0004553600000000, -0.0001381100000000 ]  - [   0.0026291200000000, -0.0000881600000000, -0.0043433300000000 ]  - [   0.0005499700000000,  0.0004548500000000, -0.0001382500000000 ]  - [   0.0025587500000000,  0.0010011000000000,  0.0039794400000000 ]  - [   0.0000187100000000,  0.0004319700000000, -0.0001258200000000 ]  - [   0.0000106300000000,  0.0004538500000000, -0.0001390300000000 ]  - [   0.0000186100000000,  0.0004745400000000, -0.0001504500000000 ]  - [  -0.0000266500000000, -0.0004551800000000,  0.0001382400000000 ]  - [   0.0000377200000000, -0.0004631900000000,  0.0001605300000000 ]  - [   0.0000372800000000, -0.0004480200000000,  0.0001175600000000 ]  - [  -0.0007360100000000, -0.0004584500000000,  0.0001392200000000 ]  - [   0.0003698600000000, -0.0002157600000000,  0.0000892800000000 ]  - [   0.0003665300000000, -0.0006918200000000,  0.0001860400000000 ]  - [  -0.0000382500000000,  0.0002851600000000, -0.0000001400000000 ]  - [   0.0000387500000000,  0.0004544800000000,  0.0000004000000000 ]  - [  -0.0000379200000000,  0.0006234600000000,  0.0000003500000000 ]  - [   0.0000025300000000,  0.0004577400000000, -0.0000000100000000 ]  - [  -0.0000064000000000,  0.0004536400000000, -0.0000001700000000 ]  - [   0.0000026500000000,  0.0004536000000000, -0.0000000500000000 ]  - [   0.0000069700000000, -0.0004542900000000, -0.0000004600000000 ]  - [  -0.0000142000000000, -0.0004873900000000,  0.0001860900000000 ]  - [  -0.0000135100000000, -0.0004224300000000, -0.0001832100000000 ]  - [   0.0000068900000000, -0.0004529700000000,  0.0000001400000000 ]  - [  -0.0000141500000000, -0.0004851600000000, -0.0001865700000000 ]  - [  -0.0000135000000000, -0.0004246200000000,  0.0001833000000000 ]  - [   0.0000264700000000,  0.0004045600000000,  0.0001530100000000 ]  - [   0.0000261200000000,  0.0005058800000000,  0.0001240700000000 ]  - [  -0.0001091400000000,  0.0004567100000000,  0.0001385000000000 ]  - [  -0.0000152300000000,  0.0004842100000000,  0.0001286000000000 ]  - [  -0.0000155800000000,  0.0004269700000000,  0.0001468300000000 ]  - [  -0.0000169500000000,  0.0004559700000000,  0.0001376300000000 ]  - [  -0.0001082200000000, -0.0004550500000000, -0.0000640800000000 ]  - [   0.0001925200000000, -0.0004540800000000, -0.0001373600000000 ]  - [  -0.0001057200000000, -0.0004511800000000, -0.0002095200000000 ]  - [  -0.0000063500000000, -0.0004364400000000, -0.0001398200000000 ]  - [  -0.0000627200000000, -0.0004537100000000, -0.0001379500000000 ]  - [  -0.0000056800000000, -0.0004703300000000, -0.0001360300000000 ]  - [  -0.0000745600000000,  0.0004566200000000, -0.0001382200000000 ]  - [   0.0000603700000000,  0.0004047300000000, -0.0001526500000000 ]  - [   0.0000606000000000,  0.0005054300000000, -0.0001237500000000 ]  - [   0.0000173800000000,  0.0004550600000000, -0.0001382800000000 ]  - [   0.0000197300000000,  0.0004842700000000, -0.0001300400000000 ]  - [   0.0000181000000000,  0.0004274300000000, -0.0001475800000000 ]  - [   0.0000275100000000, -0.0004363600000000,  0.0001399500000000 ]  - [  -0.0000285200000000, -0.0004538300000000,  0.0001390900000000 ]  - [   0.0000272200000000, -0.0004700000000000,  0.0001358700000000 ]  - [  -0.0000744300000000, -0.0004551900000000,  0.0000647500000000 ]  - [   0.0002255800000000, -0.0004537300000000,  0.0001373500000000 ]  - [  -0.0000715900000000, -0.0004511700000000,  0.0002101500000000 ]  - [  -0.0014078600000000, -0.0003342800000000, -0.0001823200000000 ]  - [  -0.0013954200000000, -0.0011623000000000,  0.0005852300000000 ]  - [   0.0063073600000000, -0.0006626400000000,  0.0000484900000000 ]  - [   0.0001267100000000, -0.0007061900000000,  0.0002092400000000 ]  - [   0.0001279800000000, -0.0007950100000000,  0.0001940700000000 ]  - [   0.0001520200000000, -0.0007498300000000,  0.0002025300000000 ]  - [   0.0060359700000000, -0.0006665000000000, -0.0000554300000000 ]  - [  -0.0016797700000000, -0.0003325800000000,  0.0001811500000000 ]  - [  -0.0016670500000000, -0.0011621700000000, -0.0005858200000000 ]  - [  -0.0001202400000000, -0.0007498300000000, -0.0002028200000000 ]  - [  -0.0001447900000000, -0.0007067100000000, -0.0002086200000000 ]  - [  -0.0001435100000000, -0.0007939500000000, -0.0001941300000000 ]  - [   0.0001970000000000, -0.0006292600000000, -0.0012197100000000 ]  - [  -0.0003376000000000,  0.0007513000000000, -0.0002024300000000 ]  - [   0.0001954100000000,  0.0021217300000000,  0.0008017200000000 ]  - [   0.0001681200000000,  0.0006956700000000, -0.0000538000000000 ]  - [   0.0000693100000000,  0.0007545300000000, -0.0002034300000000 ]  - [   0.0001687300000000,  0.0008111600000000, -0.0003542300000000 ]  - [  -0.0001039700000000,  0.0006965500000000,  0.0000543200000000 ]  - [  -0.0002010200000000,  0.0007539400000000,  0.0002005700000000 ]  - [  -0.0001026700000000,  0.0008094500000000,  0.0003512100000000 ]  - [  -0.0000733200000000, -0.0006305300000000,  0.0012198500000000 ]  - [  -0.0006101900000000,  0.0007518100000000,  0.0002052800000000 ]  - [  -0.0000753800000000,  0.0021227000000000, -0.0007982500000000 ]  - [   0.0002416000000000, -0.0006888800000000,  0.0001597600000000 ]  - [  -0.0000422800000000, -0.0007524600000000,  0.0002031600000000 ]  - [   0.0002417900000000, -0.0008166600000000,  0.0002451100000000 ]  - [   0.0001456000000000, -0.0007648700000000,  0.0002073300000000 ]  - [   0.0001143100000000, -0.0007539700000000,  0.0002056300000000 ]  - [   0.0001438600000000, -0.0007421200000000,  0.0001961500000000 ]  - [  -0.0000300700000000, -0.0006908000000000, -0.0001608200000000 ]  - [  -0.0003128700000000, -0.0007507600000000, -0.0002033800000000 ]  - [  -0.0000307700000000, -0.0008171800000000, -0.0002460900000000 ]  - [  -0.0001287000000000, -0.0007638700000000, -0.0002074800000000 ]  - [  -0.0001569300000000, -0.0007555600000000, -0.0002054600000000 ]  - [  -0.0001255700000000, -0.0007405100000000, -0.0001962400000000 ]  - [  -0.0000779700000000,  0.0009422400000000, -0.0005361100000000 ]  - 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